[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl] 3,4-dimethoxybenzoate

Details

• Internal ID: c0babb65-5838-4a1a-a500-d00e415e9fc0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: [(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl] 3,4-dimethoxybenzoate
• SMILES (Canonical): CC(=CC(=O)CC(=CCOC(=O)C1=CC(=C(C=C1)OC)OC)C)C
• SMILES (Isomeric): CC(=CC(=O)C/C(=C/COC(=O)C1=CC(=C(C=C1)OC)OC)/C)C
• InChI: InChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-19(21)15-6-7-17(22-4)18(12-15)23-5/h6-8,10,12H,9,11H2,1-5H3/b14-8+
• InChI Key: SCMSOXISMWKAIZ-RIYZIHGNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.73
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.8252	82.52%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8834	88.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9389	93.89%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8333	83.33%
P-glycoprotein inhibitior	-	0.4873	48.73%
P-glycoprotein substrate	-	0.6060	60.60%
CYP3A4 substrate	+	0.5154	51.54%
CYP2C9 substrate	-	0.7629	76.29%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	+	0.6500	65.00%
CYP2C9 inhibition	-	0.6072	60.72%
CYP2C19 inhibition	+	0.6622	66.22%
CYP2D6 inhibition	-	0.8696	86.96%
CYP1A2 inhibition	+	0.6385	63.85%
CYP2C8 inhibition	+	0.6632	66.32%
CYP inhibitory promiscuity	-	0.6202	62.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7377	73.77%
Carcinogenicity (trinary)	Non-required	0.6060	60.60%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.5895	58.95%
Skin irritation	-	0.8795	87.95%
Skin corrosion	-	0.9867	98.67%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7800	78.00%
Micronuclear	-	0.7045	70.45%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.5438	54.38%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.6024	60.24%
Acute Oral Toxicity (c)	III	0.4670	46.70%
Estrogen receptor binding	+	0.7725	77.25%
Androgen receptor binding	-	0.5236	52.36%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6792	67.92%
Aromatase binding	-	0.4841	48.41%
PPAR gamma	+	0.6122	61.22%
Honey bee toxicity	-	0.9271	92.71%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6966	69.66%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.04%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.32%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	92.20%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.97%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.58%	86.33%
CHEMBL2535	P11166	Glucose transporter	90.17%	98.75%
CHEMBL4208	P20618	Proteasome component C5	89.99%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.28%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.50%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.15%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	82.64%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.16%	96.90%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.83%	96.95%

Plants that contains it

• Trichocolea tomentella

Cross-Links

• PubChem: 15127824
• LOTUS: LTS0200909
• wikiData: Q102165936